2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane

C29H35N3O2 — CID 145233051

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane
SMILESC.C=C/C(=C\C=C/C)Cn1c2ccccc2c2c(C(N)=O)cc(-c3c(C)noc3C)cc21.CC
InChIInChI=1S/C26H25N3O2.C2H6.CH4/c1-5-7-10-18(6-2)15-29-22-12-9-8-11-20(22)25-21(26(27)30)13-19(14-23(25)29)24-16(3)28-31-17(24)4;1-2;/h5-14H,2,15H2,1,3-4H3,(H2,27,30);1-2H3;1H4/b7-5-,18-10+;;
InChIKeyGCXMXVACFPYQCK-JEIZBBGISA-N
MW457.62 g/mol
LogP7.52
Rot. Bonds6

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane

2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane (PubChem CID 145233051) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane
PubChem CID145233051
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane
SMILESC.C=C/C(=C\C=C/C)Cn1c2ccccc2c2c(C(N)=O)cc(-c3c(C)noc3C)cc21.CC
InChIInChI=1S/C26H25N3O2.C2H6.CH4/c1-5-7-10-18(6-2)15-29-22-12-9-8-11-20(22)25-21(26(27)30)13-19(14-23(25)29)24-16(3)28-31-17(24)4;1-2;/h5-14H,2,15H2,1,3-4H3,(H2,27,30);1-2H3;1H4/b7-5-,18-10+;;
InChIKeyGCXMXVACFPYQCK-JEIZBBGISA-N
XLogP7.52
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(methylamino)carbazole-4-carboxamide
CID 90375709
9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 90383814
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-4-carboxamide
CID 141409165
9-benzyl-6-(cyclopentylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 90376549
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-prop-1-enylhexa-2,4-dienyl)-1H-benzimidazol-2-one
CID 123420974
tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane
CID 145261856
9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-methylpiperidine-1-carbonyl)carbazole-4-carboxamide
CID 78426404
9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3,3-dimethylpiperidine-1-carbonyl)carbazole-4-carboxamide
CID 78426403
9-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-N-(2-morpholin-4-ylethyl)carbazole-3,5-dicarboxamide
CID 78426406
9-[(2-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 78427747
9-[(2,6-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoropyrrolidine-1-carbonyl)carbazole-4-carboxamide
CID 90375703
9-[(2,5-difluorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1,3-oxazinan-3-yl)carbazole-4-carboxamide
CID 90383816

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane (CID 145233051) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane is C.C=C/C(=C\C=C/C)Cn1c2ccccc2c2c(C(N)=O)cc(-c3c(C)noc3C)cc21.CC.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane?
The InChIKey is GCXMXVACFPYQCK-JEIZBBGISA-N. The full InChI is InChI=1S/C26H25N3O2.C2H6.CH4/c1-5-7-10-18(6-2)15-29-22-12-9-8-11-20(22)25-21(26(27)30)13-19(14-23(25)29)24-16(3)28-31-17(24)4;1-2;/h5-14H,2,15H2,1,3-4H3,(H2,27,30);1-2H3;1H4/b7-5-,18-10+;;.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane has a molecular weight of 457.62 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane is sourced from PubChem (CID 145233051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).